bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol

C18H38O18 — CID 159403758

IUPACbis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol
SMILESOC1C(O)C(O)C(O)C(O)C1O.OC1C(O)C(O)C(O)C(O)C1O.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/2C6H12O6.C6H14O6/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;7-1-3(9)5(11)6(12)4(10)2-8/h2*1-12H;3-12H,1-2H2
InChIKeyLNRNTELJEADEKE-UHFFFAOYSA-N
MW542.48 g/mol
LogP-11.25
Rot. Bonds5

About bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol

bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol (PubChem CID 159403758) has the molecular formula C18H38O18 and a molecular weight of 542.48 g/mol. Its IUPAC name is bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Namebis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol
PubChem CID159403758
Molecular FormulaC18H38O18
Molecular Weight542.48 g/mol
Exact Mass542.21
IUPAC Namebis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol
SMILESOC1C(O)C(O)C(O)C(O)C1O.OC1C(O)C(O)C(O)C(O)C1O.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/2C6H12O6.C6H14O6/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;7-1-3(9)5(11)6(12)4(10)2-8/h2*1-12H;3-12H,1-2H2
InChIKeyLNRNTELJEADEKE-UHFFFAOYSA-N
XLogP-11.25
TPSA364.14 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.48
LogP ≤ 5-11.25
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Analyze bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
CID 87266813
CID 87266813
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
CID 158428296
CID 158428296
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290
lithium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydride
CID 173340002

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol?
The IUPAC name of bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol (CID 159403758) is bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol is OC1C(O)C(O)C(O)C(O)C1O.OC1C(O)C(O)C(O)C(O)C1O.OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol?
The InChIKey is LNRNTELJEADEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O6.C6H14O6/c2*7-1-2(8)4(10)6(12)5(11)3(1)9;7-1-3(9)5(11)6(12)4(10)2-8/h2*1-12H;3-12H,1-2H2.
What are the key properties of bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol?
bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol has a molecular weight of 542.48 g/mol, XLogP of -11.25, 5 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 159403758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).